[2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane

C35H43F3N12O4S2 — CID 137417669

IUPAC[2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane
SMILESCc1ncn(-c2nc(N=S(C)(=O)Cc3ccc4c(c3)nc(C(F)(F)F)n4-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(N3CCOC[C@H]3C)n2)c1C
InChIInChI=1S/C35H43F3N12O4S2/c1-21-17-53-12-10-47(21)30-16-29(41-33(43-30)49-20-39-23(3)24(49)4)46-56(7,52)19-25-8-9-27-26(14-25)40-32(35(36,37)38)50(27)34-42-28(45-55(5,6)51)15-31(44-34)48-11-13-54-18-22(48)2/h8-9,14-16,20-22H,10-13,17-19H2,1-7H3/t21-,22-,56?/m1/s1
InChIKeyFZLFOMNHWXQWNO-KZEFOKOOSA-N
MW816.94 g/mol
LogP5.17
Rot. Bonds8

About [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane

[2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane (PubChem CID 137417669) has the molecular formula C35H43F3N12O4S2 and a molecular weight of 816.94 g/mol. Its IUPAC name is [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane
PubChem CID137417669
Molecular FormulaC35H43F3N12O4S2
Molecular Weight816.94 g/mol
Exact Mass816.29
IUPAC Name[2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane
SMILESCc1ncn(-c2nc(N=S(C)(=O)Cc3ccc4c(c3)nc(C(F)(F)F)n4-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(N3CCOC[C@H]3C)n2)c1C
InChIInChI=1S/C35H43F3N12O4S2/c1-21-17-53-12-10-47(21)30-16-29(41-33(43-30)49-20-39-23(3)24(49)4)46-56(7,52)19-25-8-9-27-26(14-25)40-32(35(36,37)38)50(27)34-42-28(45-55(5,6)51)15-31(44-34)48-11-13-54-18-22(48)2/h8-9,14-16,20-22H,10-13,17-19H2,1-7H3/t21-,22-,56?/m1/s1
InChIKeyFZLFOMNHWXQWNO-KZEFOKOOSA-N
XLogP5.17
TPSA171.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.94
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane?
The IUPAC name of [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane (CID 137417669) is [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane?
The canonical SMILES for [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane is Cc1ncn(-c2nc(N=S(C)(=O)Cc3ccc4c(c3)nc(C(F)(F)F)n4-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(N3CCOC[C@H]3C)n2)c1C.
What is the InChIKey of [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane?
The InChIKey is FZLFOMNHWXQWNO-KZEFOKOOSA-N. The full InChI is InChI=1S/C35H43F3N12O4S2/c1-21-17-53-12-10-47(21)30-16-29(41-33(43-30)49-20-39-23(3)24(49)4)46-56(7,52)19-25-8-9-27-26(14-25)40-32(35(36,37)38)50(27)34-42-28(45-55(5,6)51)15-31(44-34)48-11-13-54-18-22(48)2/h8-9,14-16,20-22H,10-13,17-19H2,1-7H3/t21-,22-,56?/m1/s1.
What are the key properties of [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane?
[2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane has a molecular weight of 816.94 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 137417669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).